Quantum study of the H sub 3 system
In this thesis, an ab initio quantum study of both electronic and nuclear motions of the H{sub 3} system is presented. Results of the ab initio calculations for the lowest four electronic potential energy surfaces of the H{sub 3} system are given, as well as for the electric dipole transition moments between them. The calculated Rydberg spectra compare well with previous calculations and with known experimental result. The ground state and the third excited state surfaces have been fitted using the rotated Morse cubic spline (RMCS) method. The ro-vibrational eigenstates of H{sub 3} on the upper sheet of the Double Many Body Expansion (DMBE) surface were calculated using a variational method and a new hyperspherical coordinate propagation method. The full P{sub 3} nuclear permutation symmetry and the molecular Aharonov-Bohm (MAB) (or geometric phase) effect were included in the hyperspherical coordinate propagation method. The MAB effect has a profound influence on the bound ro-vibrational states of the H{sub 3} system. The ro-vibrational bound states of H{sub 3} in the third excited 2p{sub z} {sup 2}A{sub 2}{double prime} electronic state were also studied. The Ryderg nature of this electronic state leads to ro-vibrational nuclear motion similar to that of the H{sub 3}{sup +} ion. The comparison between the calculated values of the ro-vibrational constants and the corresponding experimental results suggests that the 2p{sub z}{sup 2}A{sub 2}{double prime} RMCS surface still needs some improvement.
- Research Organization:
- California Inst. of Tech., Pasadena, CA (United States)
- OSTI ID:
- 5611911
- Resource Relation:
- Other Information: Thesis (Ph.D.)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
HYDROGEN
ELECTRONIC STRUCTURE
CALCULATION METHODS
COMPARATIVE EVALUATIONS
E1-TRANSITIONS
EXCITED STATES
GROUND STATES
HELIUM IONS
MOLECULES
POTENTIAL ENERGY
QUANTUM MECHANICS
RYDBERG STATES
SPLINE FUNCTIONS
VARIATIONAL METHODS
VIBRATIONAL STATES
CHARGED PARTICLES
ELEMENTS
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EVALUATION
FUNCTIONS
IONS
MECHANICS
MULTIPOLE TRANSITIONS
NONMETALS
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)